RefChem:118711
TL;DR: RefChem:118711 (CAS 5217-54-9) is a chemical compound with molecular formula C21H21IN2O2 and molecular weight 460.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide iodide
Also Known As: 2-[4- buta-1,3-dienyl]-3-ethylbenzoxazoliumiodide, Benzoxazolium, 2-[4-(acetylphenylamino)-1,3-butadienyl]-3-ethyl-, iodide, Benzoxazolium, 2-[4-(acetylphenylamino)-1,3-butadien-1-yl]-3-ethyl-, iodide (1:1), Benzoxazolium, 2-(4-(acetylphenylamino)-1,3-butadienyl)-3-ethyl-, iodide, 3-ETHYL-2-[4-(N-PHENYLACETAMIDO)BUTA-1,3-DIEN-1-YL]-1,3-BENZOXAZOL-3-IUM IODIDE
| Molecular Formula | C21H21IN2O2 |
|---|---|
| Molecular Weight | 460.06 g/mol |
| LogP | 1.32 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 460.0648 |
| Heavy Atoms | 26 |
| Complexity | 496.0 |
Chemical Identifiers
| CAS Number | 5217-54-9 |
|---|---|
| SMILES | CC[N+]1=C(OC2=CC=CC=C21)C=CC=CN(C3=CC=CC=C3)C(=O)C.[I-] |
| InChIKey | RKHTYMDCAAQJBN-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:118711 (CAS 5217-54-9), with molecular formula C21H21IN2O2 and molecular weight 460.06 g/mol. IUPAC: N-[4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide iodide.
Chemical Property Profile of RefChem:118711
Property Insights of RefChem:118711
The XLogP value of 1.32 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:118711. With a topological polar surface area (TPSA) of 37.3 Ų, RefChem:118711 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:118711 has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118711?
The CAS number of RefChem:118711 is 5217-54-9.
What is the molecular formula of RefChem:118711?
The molecular formula of RefChem:118711 is C21H21IN2O2.
What is the molecular weight of RefChem:118711?
The molecular weight of RefChem:118711 is 460.06 g/mol.
Where can I buy RefChem:118711?
You can request a quote for RefChem:118711 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118711?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118711 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.